[2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] (E)-3-(4-propoxyphenyl)prop-2-enoate

C30H27NO6 — CID 19186421

IUPAC[2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] (E)-3-(4-propoxyphenyl)prop-2-enoate
SMILESCCCOc1ccc(/C=C/C(=O)Oc2ccc3cc(C(=O)NC(C)c4ccccc4)c(=O)oc3c2)cc1
InChIInChI=1S/C30H27NO6/c1-3-17-35-24-13-9-21(10-14-24)11-16-28(32)36-25-15-12-23-18-26(30(34)37-27(23)19-25)29(33)31-20(2)22-7-5-4-6-8-22/h4-16,18-20H,3,17H2,1-2H3,(H,31,33)/b16-11+
InChIKeyXADACXLWVVQHFY-LFIBNONCSA-N
MW497.55 g/mol
LogP5.69
Rot. Bonds9

About [2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] (E)-3-(4-propoxyphenyl)prop-2-enoate

[2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] (E)-3-(4-propoxyphenyl)prop-2-enoate (PubChem CID 19186421) has the molecular formula C30H27NO6 and a molecular weight of 497.55 g/mol. Its IUPAC name is [2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] (E)-3-(4-propoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] (E)-3-(4-propoxyphenyl)prop-2-enoate
PubChem CID19186421
Molecular FormulaC30H27NO6
Molecular Weight497.55 g/mol
Exact Mass497.18
IUPAC Name[2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] (E)-3-(4-propoxyphenyl)prop-2-enoate
SMILESCCCOc1ccc(/C=C/C(=O)Oc2ccc3cc(C(=O)NC(C)c4ccccc4)c(=O)oc3c2)cc1
InChIInChI=1S/C30H27NO6/c1-3-17-35-24-13-9-21(10-14-24)11-16-28(32)36-25-15-12-23-18-26(30(34)37-27(23)19-25)29(33)31-20(2)22-7-5-4-6-8-22/h4-16,18-20H,3,17H2,1-2H3,(H,31,33)/b16-11+
InChIKeyXADACXLWVVQHFY-LFIBNONCSA-N
XLogP5.69
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.55
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] (E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 19186408
[3-(ethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-phenylprop-2-enoate
CID 19187547
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 19185487
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 19186393
[2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 19186881
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 19185475
[2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 3,4,5-triethoxybenzoate
CID 19186177
[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 19186454
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-3-phenylprop-2-enoate
CID 19185477
[3-(ethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 19186467
[2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 2-(2-propan-2-ylphenoxy)acetate
CID 19187216
[3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 19182022

Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] (E)-3-(4-propoxyphenyl)prop-2-enoate?
The IUPAC name of [2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] (E)-3-(4-propoxyphenyl)prop-2-enoate (CID 19186421) is [2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] (E)-3-(4-propoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] (E)-3-(4-propoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] (E)-3-(4-propoxyphenyl)prop-2-enoate is CCCOc1ccc(/C=C/C(=O)Oc2ccc3cc(C(=O)NC(C)c4ccccc4)c(=O)oc3c2)cc1.
What is the InChIKey of [2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] (E)-3-(4-propoxyphenyl)prop-2-enoate?
The InChIKey is XADACXLWVVQHFY-LFIBNONCSA-N. The full InChI is InChI=1S/C30H27NO6/c1-3-17-35-24-13-9-21(10-14-24)11-16-28(32)36-25-15-12-23-18-26(30(34)37-27(23)19-25)29(33)31-20(2)22-7-5-4-6-8-22/h4-16,18-20H,3,17H2,1-2H3,(H,31,33)/b16-11+.
What are the key properties of [2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] (E)-3-(4-propoxyphenyl)prop-2-enoate?
[2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] (E)-3-(4-propoxyphenyl)prop-2-enoate has a molecular weight of 497.55 g/mol, XLogP of 5.69, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] (E)-3-(4-propoxyphenyl)prop-2-enoate is sourced from PubChem (CID 19186421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).